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NeuAcalpha2-3(GalNAcbeta1-4)Galbeta1-4GlcNAcbeta1-6(GalNAcbeta1-3Galalpha1-3)Galbeta1-4Glcbeta-Cer(d18:1/18:0)

PubChem CID
44263301
Structure
NeuAcalpha2-3(GalNAcbeta1-4)Galbeta1-4GlcNAcbeta1-6(GalNAcbeta1-3Galalpha1-3)Galbeta1-4Glcbeta-Cer(d18:1/18:0)_small.png
Molecular Formula
Synonyms
  • NeuAcalpha2-3(GalNAcbeta1-4)Galbeta1-4GlcNAcbeta1-6(GalNAcbeta1-3Galalpha1-3)Galbeta1-4Glcbeta-Cer(d18:1/18:0)
  • LMSP0601GX02
Molecular Weight
2115.3 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2009-11-16
  • Modify:
    2025-02-01

1 Structures

1.1 2D Structure

Chemical Structure Depiction
NeuAcalpha2-3(GalNAcbeta1-4)Galbeta1-4GlcNAcbeta1-6(GalNAcbeta1-3Galalpha1-3)Galbeta1-4Glcbeta-Cer(d18:1/18:0).png

1.2 3D Status

Conformer generation is disallowed since too many atoms, too flexible, too many undefined stereo centers

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,5R)-5-acetamido-2-[(2S,4R,5S)-2-[(3S,4R,6R)-5-acetamido-6-[[(3S,4S,6S)-4-[(2S,4S,5S)-4-[(2S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enoxy]oxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-[(2S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C95H167N5O46/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-62(115)100-51(52(112)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)45-131-90-76(125)75(124)81(59(43-106)137-90)141-92-78(127)85(144-91-77(126)84(70(119)57(41-104)135-91)143-89-65(98-49(5)110)73(122)69(118)56(40-103)134-89)71(120)61(139-92)46-132-87-66(99-50(6)111)74(123)80(58(42-105)136-87)140-93-79(128)86(82(60(44-107)138-93)142-88-64(97-48(4)109)72(121)68(117)55(39-102)133-88)146-95(94(129)130)37-53(113)63(96-47(3)108)83(145-95)67(116)54(114)38-101/h33,35,51-61,63-93,101-107,112-114,116-128H,7-32,34,36-46H2,1-6H3,(H,96,108)(H,97,109)(H,98,110)(H,99,111)(H,100,115)(H,129,130)/b35-33+/t51-,52+,53?,54+,55?,56?,57?,58?,59?,60?,61?,63+,64?,65?,66?,67+,68-,69-,70-,71-,72+,73+,74+,75+,76?,77?,78?,79?,80+,81+,82-,83?,84-,85-,86+,87+,88-,89-,90+,91-,92-,93-,95-/m0/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

DVGZYKOEZYYPIT-OGGPJZJUSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1C([C@H]([C@@H](C(O1)CO)O[C@H]2C([C@H]([C@H](C(O2)CO[C@H]3C([C@H]([C@@H](C(O3)CO)O[C@H]4C([C@H]([C@H](C(O4)CO)O[C@H]5C([C@H]([C@H](C(O5)CO)O)O)NC(=O)C)O[C@@]6(CC([C@H](C(O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O)O[C@H]7C([C@H]([C@H](C(O7)CO)O)O[C@H]8C([C@H]([C@H](C(O8)CO)O)O)NC(=O)C)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C95H167N5O46
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 Metabolomics Workbench ID

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
2115.3 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
-1.9
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
29
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
46
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
63
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
2115.0915777 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
2114.0882228 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
796 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
146
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
3780
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
27
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
16
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)

5 Information Sources

  1. Metabolomics Workbench
    NeuAcalpha2-3(GalNAcbeta1-4)Galbeta1-4GlcNAcbeta1-6(GalNAcbeta1-3Galalpha1-3)Galbeta1-4Glcbeta-Cer(d18:1/18:0)
    https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=34338
  2. PubChem
CONTENTS